N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide

C32H27N5O4S2 — CID 11999407

IUPACN-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4cccnc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C32H27N5O4S2/c1-36(43(39,40)28-5-3-17-42-28)24-10-11-27-25(18-24)30-29(23-4-2-12-33-19-23)26(20-34-31(30)35-27)21-6-8-22(9-7-21)32(38)37-13-15-41-16-14-37/h2-12,17-20H,13-16H2,1H3,(H,34,35)
InChIKeyNZWMLBHQVJSJOT-UHFFFAOYSA-N
MW609.73 g/mol
LogP5.80
Rot. Bonds6

About N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide

N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide (PubChem CID 11999407) has the molecular formula C32H27N5O4S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
PubChem CID11999407
Molecular FormulaC32H27N5O4S2
Molecular Weight609.73 g/mol
Exact Mass609.15
IUPAC NameN-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4cccnc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C32H27N5O4S2/c1-36(43(39,40)28-5-3-17-42-28)24-10-11-27-25(18-24)30-29(23-4-2-12-33-19-23)26(20-34-31(30)35-27)21-6-8-22(9-7-21)32(38)37-13-15-41-16-14-37/h2-12,17-20H,13-16H2,1H3,(H,34,35)
InChIKeyNZWMLBHQVJSJOT-UHFFFAOYSA-N
XLogP5.80
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide (CID 11999407) is N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide is CN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4cccnc4)c3c2c1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
The InChIKey is NZWMLBHQVJSJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4S2/c1-36(43(39,40)28-5-3-17-42-28)24-10-11-27-25(18-24)30-29(23-4-2-12-33-19-23)26(20-34-31(30)35-27)21-6-8-22(9-7-21)32(38)37-13-15-41-16-14-37/h2-12,17-20H,13-16H2,1H3,(H,34,35).
What are the key properties of N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide has a molecular weight of 609.73 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-pyridin-3-yl-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11999407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).